| General Information | |
|---|---|
| ZINC ID | ZINC000103268364 |
| Molecular Weight (Da) | 371 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.901 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.288 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 57.78 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06256723 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 2.53 |
| Xlogp3 | 5.4 |
| Wlogp | 4.93 |
| Mlogp | 3.99 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.33 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.00078 |
| Esol solubility (mol/l) | 0.0000021 |
| Esol class | Moderately |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 0.000159 |
| Ali solubility (mol/l) | 0.00000042 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 3.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.406 |
| Logd | 4.828 |
| Logp | 5.61 |
| F (20%) | 0.113 |
| F (30%) | 0.652 |
| Mdck | - |
| Ppb | 97.13% |
| Vdss | 1.013 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.87 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.059 |
| Cl | 2.852 |
| T12 | 0.039 |
| H-ht | 0.784 |
| Dili | 0.21 |
| Roa | 0.257 |
| Fdamdd | 0.404 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.945 |
| Bcf | 2.19 |
| Igc50 | 4.515 |
| Lc50 | 5.379 |
| Lc50dm | 6.079 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.587 |
| Sr-are | 0.787 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.894 |
| Sr-mmp | 0.814 |
| Sr-p53 | 0.91 |
| Vol | 393.01 |
| Dense | 0.945 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.686 |
| Synth | 3.584 |
| Fsp3 | 0.417 |
| Mce-18 | 77.647 |
| Natural product-likeness | -0.679 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |